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4-Methoxyphenyl Isocyanate
CAS: 5416-93-3 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5416-93-3
Molecular Formula:
C8H7NO2
Molecular Weight:
149.149 g/mol
Names and Synonyms:
4-Methoxyphenyl Isocyanate
NSC 7321
4-Isocyanatoanisole
4-Anisyl isocyanate
4-Methoxyphenyl isocyanate
p-Anisyl isocyanate
p-Methoxyphenyl isocyanate
Anisole, p-isocyanato-
1-Isocyanato-4-methoxybenzene
Isocyanic acid, p-methoxyphenyl ester
Benzene, 1-isocyanato-4-methoxy-
Identifiers:
SMILES:
COc1ccc(N=C=O)cc1
InChI:
InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-boiling-point | 47.6-47.8 °C @ Press: 9.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC1=CC=C(OC)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FMDGXCSMDZMDHZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 101 °C None | Legacy Database |
| cas-name | 4-Methoxyphenyl isocyanate None | Legacy Database |
| LogP | 1.6624999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.775500000000015 | RDKit |
